tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(4-methylphenyl)ethylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate

C29H39N3O6 — CID 23835572

About tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(4-methylphenyl)ethylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate

tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(4-methylphenyl)ethylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23835572) has the molecular formula C29H39N3O6 and a molecular weight of 525.65 g/mol. Its IUPAC name is tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(4-methylphenyl)ethylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(4-methylphenyl)ethylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23835572
• Molecular Formula: C29H39N3O6
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.28
• IUPAC Name: tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(4-methylphenyl)ethylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
• SMILES: Cc1ccc(CCNNC(=O)[C@]2(CCC(=O)OC(C)(C)C)COC(c3ccc(OCCCO)cc3)=N2)cc1
• InChI: InChI=1S/C29H39N3O6/c1-21-6-8-22(9-7-21)15-17-30-32-27(35)29(16-14-25(34)38-28(2,3)4)20-37-26(31-29)23-10-12-24(13-11-23)36-19-5-18-33/h6-13,30,33H,5,14-20H2,1-4H3,(H,32,35)/t29-/m0/s1
• InChIKey: HWWDSGMGQXIDOE-LJAQVGFWSA-N
• XLogP: 3.26
• TPSA: 118.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(4-methylphenyl)ethylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(4-methylphenyl)ethylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate (CID 23835572) is tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(4-methylphenyl)ethylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(4-methylphenyl)ethylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate?

The canonical SMILES for tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(4-methylphenyl)ethylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate is Cc1ccc(CCNNC(=O)[C@]2(CCC(=O)OC(C)(C)C)COC(c3ccc(OCCCO)cc3)=N2)cc1.

What is the InChIKey of tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(4-methylphenyl)ethylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate?

The InChIKey is HWWDSGMGQXIDOE-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H39N3O6/c1-21-6-8-22(9-7-21)15-17-30-32-27(35)29(16-14-25(34)38-28(2,3)4)20-37-26(31-29)23-10-12-24(13-11-23)36-19-5-18-33/h6-13,30,33H,5,14-20H2,1-4H3,(H,32,35)/t29-/m0/s1.

What are the key properties of tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(4-methylphenyl)ethylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate?

tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(4-methylphenyl)ethylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 525.65 g/mol, XLogP of 3.26, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(4-methylphenyl)ethylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23835572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).